N-[3-(1H-imidazol-1-yl)propyl]-4,6-dimethyl-1,3-benzothiazol-2-amine

• ChemBase ID: 117638
• Molecular Formular: C15H18N4S
• Molecular Mass: 286.39522
• Monoisotopic Mass: 286.1252176
• SMILES: n1c(sc2c1c(cc(c2)C)C)NCCCn1cncc1
• Canonical SMILES: Cc1cc(C)c2c(c1)sc(n2)NCCCn1cncc1
• InChI: InChI=1S/C15H18N4S/c1-11-8-12(2)14-13(9-11)20-15(18-14)17-4-3-6-19-7-5-16-10-19/h5,7-10H,3-4,6H2,1-2H3,(H,17,18)
• InChIKey: MHUHQDWZHZBBRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-4,6-dimethyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-4,6-dimethyl-1,3-benzothiazol-2-amine
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-4,6-dimethyl-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631822
• PubChem SID: 162102552
• PubChem CID: 45496632

CALCULATED PROPERTIES

• Acid pKa: 16.199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7227256
• LogD (pH = 7.4): 3.1954536
• Log P: 3.2642293
• Molar Refractivity: 83.6841 cm^3
• Polarizability: 32.123245 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.82

Product Information

• Purity: 95+%